2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C21H15ClFN3O2S — CID 67165606

IUPAC2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C=Cc3ccc(F)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C21H15ClFN3O2S/c22-16-11-13(5-8-17(16)23)6-10-21-25-18-9-7-14(12-19(18)26-21)15-3-1-2-4-20(15)29(24,27)28/h1-12H,(H,25,26)(H2,24,27,28)
InChIKeyVRLPGBABIBIGPC-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.84
Rot. Bonds4

About 2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 67165606) has the molecular formula C21H15ClFN3O2S and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID67165606
Molecular FormulaC21H15ClFN3O2S
Molecular Weight427.89 g/mol
Exact Mass427.06
IUPAC Name2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C=Cc3ccc(F)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C21H15ClFN3O2S/c22-16-11-13(5-8-17(16)23)6-10-21-25-18-9-7-14(12-19(18)26-21)15-3-1-2-4-20(15)29(24,27)28/h1-12H,(H,25,26)(H2,24,27,28)
InChIKeyVRLPGBABIBIGPC-UHFFFAOYSA-N
XLogP4.84
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 67165606) is 2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(C=Cc3ccc(F)c(Cl)c3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is VRLPGBABIBIGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2S/c22-16-11-13(5-8-17(16)23)6-10-21-25-18-9-7-14(12-19(18)26-21)15-3-1-2-4-20(15)29(24,27)28/h1-12H,(H,25,26)(H2,24,27,28).
What are the key properties of 2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 427.89 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-chloro-4-fluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 67165606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).